Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects

The thermal rate constant of the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] reaction is investigated with ring polymer molecular dynamics on a full-dimensional potential energy surface. Good agreement with experimental and full-dimensional quantum multiconfiguration time-dependent...

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Bibliographic Details
Main Authors:	Li, Yongle (Author), Suleimanov, Yury V. (Contributor), Yang, Minghui (Author), Green, William H. (Contributor), Guo, Hua (Author)
Other Authors:	Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor)
Format:	Article
Language:	English
Published:	American Chemical Society (ACS), 2014-12-18T13:59:55Z.
Subjects:	Article
Online Access:	Get fulltext

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